618880-54-9 (C28H29BrN4O2S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br

InChI

InChI=1S/C28H29BrN4O2S2/c1-3-32(4-2)20-15-11-19(12-16-20)30-24(34)17-36-28-31-26-25(22-7-5-6-8-23(22)37-26)27(35)33(28)21-13-9-18(29)10-14-21/h9-16H,3-8,17H2,1-2H3,(H,30,34)

InChIKey

XTYSIILOLBUMFX-UHFFFAOYSA-N

Compound name

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(diethylamino)phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	597.098826	214.3
[M+Na]+	619.080768	223.8
[M-H]-	595.084274	225.3
[M+NH4]+	614.125373	223.7
[M+K]+	635.054708	209.9
[M+H-H2O]+	579.088810	212.2
[M+HCOO]-	641.089751	222.2
[M+CH3COO]-	655.105401	223.2
[M+Na-2H]-	617.066216	216.5
[M]+	596.09100142	237.8
[M]-	596.09209858	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.098826

214.3

[M+Na]+

619.080768

223.8

[M-H]-

595.084274

225.3

[M+NH4]+

614.125373

223.7

[M+K]+

635.054708

209.9

[M+H-H2O]+

579.088810

212.2

[M+HCOO]-

641.089751

222.2

[M+CH3COO]-

655.105401

223.2

[M+Na-2H]-

617.066216

216.5

[M]+

596.09100142

237.8

[M]-

596.09209858

237.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

618880-54-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe